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	hartrees
Energy at 0K	-939.993539
Energy at 298.15K	-939.996420
HF Energy	-939.993539
Nuclear repulsion energy	497.038340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	871	825	232.80
2	A₁	667	631	1.28
3	A₁	584	553	12.40
4	A₁	454	429	77.49
5	A₁	346	328	5.73
6	A₁	219	207	0.09
7	A₂	347	328	0.00
8	A₂	235	222	0.00
9	B₁	971	919	208.91
10	B₁	401	380	47.88
11	B₁	345	327	1.51
12	B₂	879	832	61.05
13	B₂	390	369	35.61
14	B₂	151	143	0.17
15	B₂	29	27	3.86

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.190
F2	0.000	1.320	1.208
F3	0.000	-1.320	1.208
F4	1.671	0.000	0.046
F5	-1.671	0.000	0.046
F6	0.000	0.968	-1.412
F7	0.000	-0.968	-1.412

	P1	F2	F3	F4	F5	F6	F7
P1		1.6673	1.6673	1.6772	1.6772	1.8713	1.8713
F2	1.6673		2.6408	2.4260	2.4260	2.6430	3.4784
F3	1.6673	2.6408		2.4260	2.4260	3.4784	2.6430
F4	1.6772	2.4260	2.4260		3.3421	2.4196	2.4196
F5	1.6772	2.4260	2.4260	3.3421		2.4196	2.4196
F6	1.8713	2.6430	3.4784	2.4196	2.4196		1.9362
F7	1.8713	3.4784	2.6430	2.4196	2.4196	1.9362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.736	F2	P1	F4	92.998
F2	P1	F5	92.998	F2	P1	F6	96.477
F2	P1	F7	158.787	F3	P1	F4	92.998
F3	P1	F5	92.998	F3	P1	F6	158.787
F3	P1	F7	96.477	F4	P1	F5	170.171
F4	P1	F6	85.796	F4	P1	F7	85.796
F5	P1	F6	85.796	F5	P1	F7	85.796
F6	P1	F7	62.309

All results from a given calculation for PF₆ (Hexafluorophosphate neutral)

using model chemistry: mPW1PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	P	1.798
2	F	-0.350
3	F	-0.350
4	F	-0.364
5	F	-0.364
6	F	-0.185
7	F	-0.185

	x	y	z	Total
	0.000	0.000	-0.486	0.486
CHELPG
AIM
ESP

<r²>	189.395
(<r²>)^1/2	13.762

All results from a given calculation for PF6 (Hexafluorophosphate neutral)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for PF₆ (Hexafluorophosphate neutral)